General Information of the Compound
| Compound ID |
CP0444784
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| Compound Name |
(2S)-N-[(1R)-1-[5-[(1R)-1-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-2-(1H-indol-3-yl)ethyl]-4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]-2,6-diaminohexanamide
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| Structure |
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| Formula |
C50H67N11O5
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| Molecular Weight |
902.158
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| Canonical SMILES |
COc1ccc(Cn2c(nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](N)CCCCN)cc1
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| InChI |
InChI=1S/C50H67N11O5/c1-30(2)23-44(55-32(5)62)49(64)58-45(24-31(3)4)50(65)57-43(26-35-28-54-41-17-10-8-14-38(35)41)47-60-59-46(61(47)29-33-18-20-36(66-6)21-19-33)42(56-48(63)39(52)15-11-12-22-51)25-34-27-53-40-16-9-7-13-37(34)40/h7-10,13-14,16-21,27-28,30-31,39,42-45,53-54H,11-12,15,22-26,29,51-52H2,1-6H3,(H,55,62)(H,56,63)(H,57,65)(H,58,64)/t39-,42+,43+,44-,45-/m0/s1
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| InChIKey |
RZBIQVZXTUBILW-HKWZHHDHSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound